(S)-2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-TRIMETHYLSILYLPROPAN-2-OL


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	YABFPHSQTSFWQB-AWEZNQCLSA-N
Smiles	C[Si](C)(C)C[C@@](O)(Cn1cncn1)c2ccc(F)cc2
InChI	InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3/t14-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H20FN3OSi
Molecular Weight	293.41
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Assay Description	Organism	Bioactivity
Antifungal activity against Magnaporthe oryzae infected compound pre-treated rice seedlings through submerged application assessed as concentration required to prevent rice blast disease development measured per 10 acres after 7 days under greenhouse condition	Magnaporthe oryzae	100.0 g
Antifungal activity against Rhizoctonia solani infected compound pre-treated rice seedlings through submerged application assessed as concentration required to prevent rice sheath blight disease development measured per 10 acres after 7 days under greenhouse condition	Rhizoctonia solani	100.0 g
Fungicidal activity against Magnaporthe oryzae assessed as inhibition of mycelial growth after 24 to 48 hr by agar dilution method	Magnaporthe oryzae	33.5 ppm
Fungicidal activity against Rhizoctonia solani assessed as inhibition of mycelial growth after 24 to 48 hr by agar dilution method	Rhizoctonia solani	0.54 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2252187
PubChem	66676543
SureChEMBL	SCHEMBL400587

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).